N-methyl-1-(4-methylquinazolin-2-yl)-N-(oxan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 336941
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N(CC2OCCCC2)C)CC1
• Canonical SMILES: O=C(N(CC1CCCCO1)C)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-16-19-8-3-4-9-20(19)24-22(23-16)26-12-10-17(11-13-26)21(27)25(2)15-18-7-5-6-14-28-18/h3-4,8-9,17-18H,5-7,10-15H2,1-2H3
• InChIKey: QBISLYBFTSJVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(4-methylquinazolin-2-yl)-N-(oxan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-methyl-1-(4-methylquinazolin-2-yl)-N-(oxan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-methyl-1-(4-methyl-2-quinazolinyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8779752
• LogD (pH = 7.4): 2.9193854
• Log P: 2.9199405
• 摩尔折射率: 110.6198 cm^3
• 极化性: 43.333122 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.61
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4